(1S,5R,13R,14S,17R)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol hydrochloride

• ChemBase编号: 131704
• 分子式: C17H20ClNO3
• 平均质量: 321.7986
• 单一同位素质量: 321.11317119
• SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@@H](C2)[C@@H]4C=C[C@@H]1O.Cl
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@@H](C2)[C@@H]4C=C[C@@H]1O.Cl
• InChI: InChI=1S/C17H19NO3.ClH/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16;/h2-5,10-12,16,18-19H,6-8H2,1H3;1H/t10-,11+,12-,16-,17-;/m0./s1
• InChIKey: PNRHAWADPSUWEX-GBWBWFAWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-ol hydrochloride; (1S,5R,13R,14S,17R)-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-14-ol hydrochloride
• IUPAC传统名: N-norcodeine hydrochloride
• 别名: 去甲可待因 盐酸盐 三水合物; Norcodeine hydrochloride trihydrate; (5α,6α)-7,8-Didehydro-4,5-epoxy-3-methoxy-morphinan-6-ol Hydrochloride; (-)-N-Norcodeine Hydrochloride; 17-Norcodeine Hydrochloride; 3-O-Methylnormorphine Hydrochloride; N-Desmethylcodeine Hydrochloride; N-Norcodeine Hydrochloride; Normorphine 3-Methyl Ether Hydrochloride; Norcodeine Hydrochloride

登记号

• CAS号: 14648-14-7
• EC号: 200-659-6
• PubChem SID: 162225981
• PubChem CID: 60196311

理论计算性质

• Acid pKa: 13.782816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2620943
• LogD (pH = 7.4): -1.6063216
• Log P: 0.95990336
• 摩尔折射率: 79.31 cm^3
• 极化性: 30.77013 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol (hot); Methanol (hot)
• 熔点: 1850C
• 闪点: 11 °C; 51.8 °F

安全信息

• 保存条件: Controlled Substance, -20°C Freezer
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 7-16-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: 2-8°C

产品相关信息

• 浓度: 1.0 mg/mL±5% in methanol

详细说明

Toronto Research Chemicals - N661600

A metabolite of Codeine. Morphine derivative.

参考文献

• Desmeules, J., et al.: Eur. J. Clin. Pharmacol., 41, 23 (1991)
• Ishida, T., et al.: Drug Metab. Dispos., 19, 895 (1991)
• Caraco, Y., et al.: J. Pharmacol. Exp. Ther., 290, 413 (1991)
• Murthy, B., et al.: J. Clin. Pharmacol., 42, 569 (1991)
• Skarke, C., et